Molecule

ID:132889

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₇ClN₄O₃
Molecular Mass
348.78418
Exact Mass
348.0989181
Charge
0
InChI
InChI=1S/C16H16N4O3.ClH/c1-10(21)19-12-6-8-14(9-7-12)23-15(22)11-2-4-13(5-3-11)20-16(17)18;/h2-9H,1H3,(H,19,21)(H4,17,18,20);1H
InChIKey
CBYYAOPEHXAUHL-UHFFFAOYSA-N
Canonic Smiles
NC(=N)Nc1ccc(cc1)C(=O)Oc1ccc(cc1)NC(=O)C.Cl
Isomeric Smiles
CC(=O)Nc1ccc(cc1)OC(=O)c1ccc(cc1)NC(=N)N.Cl
Calculated Properties
JChem
Acid pKa
14.658553
H Acceptors
5
H Donor
4
LogD (pH = 5.5)
-0.35912177
LogD (pH = 7.4)
1.0599548
Log P
1.8463846
Molar Refractivity
98.8577
Polarizability
32.21459
Polar Surface Area
117.3
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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